(2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

C14H12Cl2F3NO3 — CID 136588900

IUPAC(2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](C(F)(F)F)CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H12Cl2F3NO3/c15-9-2-1-3-10(16)8(9)5-12(21)20-6-7(14(17,18)19)4-11(20)13(22)23/h1-3,7,11H,4-6H2,(H,22,23)/t7-,11-/m0/s1
InChIKeyJGWSGBRAWWVLTB-CPCISQLKSA-N
MW370.15 g/mol
LogP3.40
Rot. Bonds3

About (2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid (PubChem CID 136588900) has the molecular formula C14H12Cl2F3NO3 and a molecular weight of 370.15 g/mol. Its IUPAC name is (2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
PubChem CID136588900
Molecular FormulaC14H12Cl2F3NO3
Molecular Weight370.15 g/mol
Exact Mass369.01
IUPAC Name(2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](C(F)(F)F)CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H12Cl2F3NO3/c15-9-2-1-3-10(16)8(9)5-12(21)20-6-7(14(17,18)19)4-11(20)13(22)23/h1-3,7,11H,4-6H2,(H,22,23)/t7-,11-/m0/s1
InChIKeyJGWSGBRAWWVLTB-CPCISQLKSA-N
XLogP3.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid (CID 136588900) is (2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](C(F)(F)F)CN1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JGWSGBRAWWVLTB-CPCISQLKSA-N. The full InChI is InChI=1S/C14H12Cl2F3NO3/c15-9-2-1-3-10(16)8(9)5-12(21)20-6-7(14(17,18)19)4-11(20)13(22)23/h1-3,7,11H,4-6H2,(H,22,23)/t7-,11-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 370.15 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(2,6-dichlorophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 136588900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).